5-(11-acetyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzamide

C34H36N4O3 — CID 157149315

IUPAC5-(11-acetyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzamide
SMILESCC(=O)N1C2CCC1c1cc(-c3cc(C(=O)NCC4=C(C)C=C(C)CC4=O)c(C)c(-c4c(C)cnn4C)c3)ccc12
InChIInChI=1S/C34H36N4O3/c1-18-11-19(2)29(32(40)12-18)17-35-34(41)27-15-24(14-26(21(27)4)33-20(3)16-36-37(33)6)23-7-8-25-28(13-23)31-10-9-30(25)38(31)22(5)39/h7-8,11,13-16,30-31H,9-10,12,17H2,1-6H3,(H,35,41)
InChIKeyALBNPQJCZOSFNS-UHFFFAOYSA-N
MW548.69 g/mol
LogP6.07
Rot. Bonds5

About 5-(11-acetyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzamide

5-(11-acetyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzamide (PubChem CID 157149315) has the molecular formula C34H36N4O3 and a molecular weight of 548.69 g/mol. Its IUPAC name is 5-(11-acetyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzamide.

Molecular Properties

Compound Name5-(11-acetyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzamide
PubChem CID157149315
Molecular FormulaC34H36N4O3
Molecular Weight548.69 g/mol
Exact Mass548.28
IUPAC Name5-(11-acetyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzamide
SMILESCC(=O)N1C2CCC1c1cc(-c3cc(C(=O)NCC4=C(C)C=C(C)CC4=O)c(C)c(-c4c(C)cnn4C)c3)ccc12
InChIInChI=1S/C34H36N4O3/c1-18-11-19(2)29(32(40)12-18)17-35-34(41)27-15-24(14-26(21(27)4)33-20(3)16-36-37(33)6)23-7-8-25-28(13-23)31-10-9-30(25)38(31)22(5)39/h7-8,11,13-16,30-31H,9-10,12,17H2,1-6H3,(H,35,41)
InChIKeyALBNPQJCZOSFNS-UHFFFAOYSA-N
XLogP6.07
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(11-acetyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(11-acetyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzamide?
The IUPAC name of 5-(11-acetyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzamide (CID 157149315) is 5-(11-acetyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzamide.
What is the SMILES notation for 5-(11-acetyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzamide?
The canonical SMILES for 5-(11-acetyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzamide is CC(=O)N1C2CCC1c1cc(-c3cc(C(=O)NCC4=C(C)C=C(C)CC4=O)c(C)c(-c4c(C)cnn4C)c3)ccc12.
What is the InChIKey of 5-(11-acetyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzamide?
The InChIKey is ALBNPQJCZOSFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O3/c1-18-11-19(2)29(32(40)12-18)17-35-34(41)27-15-24(14-26(21(27)4)33-20(3)16-36-37(33)6)23-7-8-25-28(13-23)31-10-9-30(25)38(31)22(5)39/h7-8,11,13-16,30-31H,9-10,12,17H2,1-6H3,(H,35,41).
What are the key properties of 5-(11-acetyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzamide?
5-(11-acetyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzamide has a molecular weight of 548.69 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(11-acetyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzamide is sourced from PubChem (CID 157149315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).